LAMMPS (30 Oct 2019)
#

units         real
boundary      p p p

atom_style    full
bond_style    harmonic
angle_style   harmonic
atom_modify   map array

pair_style    lj/cut/tip4p/long 1 2 1 1 0.1546 9.0 9.0
pair_modify   table 0

#long-range solver for TIP4P from module KSPACE works on CPU
suffix off
newton on
kspace_style  pppm/tip4p 1.0e-5
suffix on

read_data     data.spce
  orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  4500 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  3000 bonds
  reading angles ...
  1500 angles
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors
  special bonds CPU = 0.00143709 secs
  read_data CPU = 0.0185545 secs

pair_coeff    * * 0.0 0.0
pair_coeff    1 1 0.1852 3.1589

bond_coeff    1 0.0 0.9572
angle_coeff   1 0.0 104.52

group water type 1 2
4500 atoms in group water

#maintain the water molecule rigid
fix           1 water shake 1.0e-4 200 0 b 1 a 1
  0 = # of size 2 clusters
  0 = # of size 3 clusters
  0 = # of size 4 clusters
  1500 = # of frozen angles
fix           2 water nve

thermo        100
thermo_style  custom step etotal ke pe temp  evdwl ecoul elong press
thermo_modify format float "%.15g"

velocity      water create 300 123

if $(is_active(package,gpu))  then "dump 11 all custom 1 dump.force_gpu id type  x y z fx fy fz" else "dump 11 all custom 1 dump.force_cpu id type  x y z fx fy fz"
if 0  then "dump 11 all custom 1 dump.force_gpu id type  x y z fx fy fz" else "dump 11 all custom 1 dump.force_cpu id type  x y z fx fy fz"
dump 11 all custom 1 dump.force_cpu id type  x y z fx fy fz
dump_modify 11 sort id

timestep      1

run           1
PPPM initialization ...
  extracting TIP4P info from pair style
  using polynomial approximation for long-range coulomb (../kspace.cpp:323)
  G vector (1/distance) = 0.342797
  grid = 36 36 36
  stencil order = 5
  estimated absolute RMS force accuracy = 0.00261362
  estimated relative force accuracy = 7.87083e-06
  using double precision KISS FFT
  3d grid and FFT values/proc = 79507 46656
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 11.3092
  ghost atom cutoff = 11.3092
  binsize = 5.6546, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut/tip4p/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes
Step TotEng KinEng PotEng Temp E_vdwl E_coul E_long Press 
       0 -6581.1098053463 2681.834801985 -9262.9446073313 300 3652.16918734499 90723.8782743546 -103638.992069031 20828.2770003273 
       1 -6293.09711304554 1787.55263217222 -8080.64974521776 199.96227554909 3652.66537554581 91910.2042281151 -103643.519348879 20986.2037813061 
Loop time of 0.0943946 on 1 procs for 1 steps with 4500 atoms

Performance: 0.915 ns/day, 26.221 hours/ns, 10.594 timesteps/s
101.7% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.071838   | 0.071838   | 0.071838   |   0.0 | 76.10
Bond    | 1.974e-06  | 1.974e-06  | 1.974e-06  |   0.0 |  0.00
Kspace  | 0.012686   | 0.012686   | 0.012686   |   0.0 | 13.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00012462 | 0.00012462 | 0.00012462 |   0.0 |  0.13
Output  | 0.0093175  | 0.0093175  | 0.0093175  |   0.0 |  9.87
Modify  | 0.00038138 | 0.00038138 | 0.00038138 |   0.0 |  0.40
Other   |            | 4.484e-05  |            |       |  0.05

Nlocal:    4500 ave 4500 max 4500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    15219 ave 15219 max 15219 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.37151e+06 ave 1.37151e+06 max 1.37151e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1371514
Ave neighs/atom = 304.781
Ave special neighs/atom = 2
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00
